UPA Perpustakaan Universitas Jember

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

NDAGI, Umar - Personal Name

UM-164, a potent Src/p38 inhibitor, is a promising lead compound for developing
the first targeted therapeutic strategy against triple-negative breast cancer (TNBC). However,
lack of understanding of conformational features of UM-164 in complex with Src serves a
challenge in the rational design of novel Src dual inhibitors. Herein, we provide an in-depth
insight into conformational features of Src-UM-164 using different computational approaches.
This involved molecular dynamics (MD) simulation, principal component analysis (PCA),
thermodynamics calculations, dynamic cross-correlation (DCCM) analysis, and hydrogen
bond formation. Findings from this study revealed that (1) the binding of UM-164 to Src
induces a more stable and compact conformation; (2) the binding of UM-164 results in
increased correlation among the active site residue; (3) the presence of multiple phenyl rings
and fluorinated phenyl group in UM-164 contributes to the steric effect; (4) a relatively highbinding
free energy estimated for the Src-UM-164 system is affirmative of its experimental
potency; (5) hydrophobic packing contributes significantly to the drug binding in Src-UM-
164; and (6) observed increase in H-bond distance of interacting residue atoms and Dasatinib
compared to UM-164. Findings from this study can serve as a baseline in the design of novel
Src inhibitors with dual inhibitory properties.

EB00000003469K Available

Detail Information

Series Title

Call Number

Publisher

: ,

Collation

Language

ISBN/ISSN

Classification

NONE

Detail Information

Content Type

Media Type

Carrier Type

Edition

Subject(s)

Molecular dynamics
Src
TNBC
UM-164
Dual kinase inhibitor and DFG-out

Specific Detail Info

Statement of Responsibility

Umar Ndagi...[et al.]

No other version available

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

UPA Perpustakaan

Merupakan Unit Pendukung Akademis (UPA) yang bersama-sama dengan unit lain melaksanakan Tri Dharma Perguruan Tinggi (PT) melalui menghimpun, memilih, mengolah, merawat serta melayankan sumber informasi kepada civitas akademika Universitas Jember khususnya dan masyarakat akademis pada umumnya.

VISI

UPA Perpustakaan Universitas Jember sebagai perpustakaan modern dengan layanan prima yang mampu menunjang visi Universitas Jember.

MISI

Menyelenggarakan pembinaan dan pengembangan ketersediaan bahan pustaka dan informasi ilmiah sesuai dengan kebutuhan pemustaka secara berkelanjutan

Meningkatkan kualitas dan sistem manajemen layanan perpustakaan secara professional dengan memanfaatkan teknologi informasi

Membina dan mengembangkan jaringan kerjasama dengan pusat-pusat informasi dan lembaga terkait dalam dan luar negeri

UPA Perpustakaan Universitas Jember

NPP. 3509212D1000001

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

NDAGI, Umar - Personal Name

Series Title

Call Number

Publisher

Collation

Language

ISBN/ISSN

Classification

Content Type

Media Type

Carrier Type

Edition

Subject(s)

Specific Detail Info

Statement of Responsibility

About Us

UPA Perpustakaan

Total Koleksi

Total Item

Total Member

Total Pustakawan

Total Terpinjam

Peminjaman Tahun 2025

Peminjaman 5 Tahun

Peminjaman Bulan May 2025

Total Pengunjung

Pengunjung Tahun 2025

Pengunjung 5 Tahun Terakhir

Pengunjung Bulan May 2025

New collection + Update

Ngawur Karena Benar

Sagra

The Alpha Girl's Guide. Menjadi Cewek Smart, Independen, dan Anti - Galau

The Gallant Womens From Java. Wanita - Wanita Perkasa Dari Jawa

Filsafat Bahasa

Sastra Perlawanan. Menggugat Seni - Budaya Kapitalis, Menegakkan Seni - Sastra Kerakyatan yang Humanis - Kritis

Aplikasi Android

Our Services

Help Desk and Service Support UPA Perpustakaan

Tautan Pintas :

Jam Layanan :

Senin - Kamis:

Jum'at:

Sabtu dan Minggu:

Alamat & Kontak Info :

Jalan Kalimantan No. 37 - Kampus Bumi Tegalboto Kotak POS 159 Jember, Jawa Timur, 68121, Indonesia

library@unej.ac.id

(+62) 331 333860